Chemical Components in the PDB

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XDX : Summary

Code

XDX

One-letter code

X

Molecule name

(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid
OpenEye OEToolkits 2.0.4 (2~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-phosphonooxy-propanoic acid

Formula

C9 H17 O12 P

Formal charge

0

Molecular weight

348.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(O)(=O)OCC(C(O)=O)OC1C(C(C(C(O1)CO)O)O)O
SMILES CACTVS 3.385 OC[CH]1O[CH](O[CH](CO[P](O)(O)=O)C(O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.4 C(C1C(C(C(C(O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O[C@H](CO[P](O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.4 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O)O)C(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7-,9-/m1/s1

IUPAC InChI key

RJDBNSZFZDWPFL-CECBSOHTSA-N
XDX

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-10

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned